2-[3-(4-cyanophenyl)carbonyl-2-methyl-indol-1-yl]ethyl 4-methylbenzenesulfonate

Systemtic Name: 2-[3-(4-cyanophenyl)carbonyl-2-methyl-indol-1-yl]ethyl 4-methylbenzenesulfonate Openeye Name: 2-[3-(4-cyanobenzoyl)-2-methyl-indol-1-yl]ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-[3-[(4-cyanophenyl)-oxomethyl]-2-methyl-1-indolyl]ethyl ester IUPAC Name: 2-[3-(4-cyanobenzoyl)-2-methylindol-1-yl]ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-[3-(4-cyanobenzoyl)-2-methyl-indol-1-yl]ethyl ester Formula: C26H22N2O4S MolecularWeight: 458.52888

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCN2C(=C(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)C#N)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCN2C(=C(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)C#N)C

InChI

InChI=1S/C26H22N2O4S/c1-18-7-13-22(14-8-18)33(30,31)32-16-15-28-19(2)25(23-5-3-4-6-24(23)28)26(29)21-11-9-20(17-27)10-12-21/h3-14H,15-16H2,1-2H3